Real wavepacket code for image reactive scattering Original Research Article

We discuss a six-dimensional, time-dependent real wavepacket (RWP) code designed to obtain reaction probabilities for ABC(image) + D → AB + CD four-atom reactions, where image is a collective index for the initial quantum state of the triatomic molecule. The code provides exact results for total angular momentum image, and invokes the helicity decoupling (or centrifugal sudden) approximation for image. Our new RWP code has been extensively checked by considering the benchmark H + H2O → H2 + OH abstraction reaction.